CID 11310919

9-hexadecyn-8-one

Structural Information

Molecular Formula
C16H28O
SMILES
CCCCCCCC(=O)C#CCCCCCC
InChI
InChI=1S/C16H28O/c1-3-5-7-9-11-13-15-16(17)14-12-10-8-6-4-2/h3-12,14H2,1-2H3
InChIKey
ICHWPPJIXHKMNF-UHFFFAOYSA-N
Compound name
hexadec-9-yn-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

236.21402 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.221296 157.5
[M+Na]+ 259.203238 163.8
[M-H]- 235.206744 156.1
[M+NH4]+ 254.247843 173.8
[M+K]+ 275.177178 160.1
[M+H-H2O]+ 219.211280 145.9
[M+HCOO]- 281.212221 172.6
[M+CH3COO]- 295.227871 202.9
[M+Na-2H]- 257.188686 158.3
[M]+ 236.21347142 156.4
[M]- 236.21456858 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe